2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C22H16ClF2N7O — CID 137463969

IUPAC2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H16ClF2N7O/c1-10(29-20-15(9-26)19(27)30-22(28)31-20)17-5-11-3-2-4-16(23)18(11)21(33)32(17)14-7-12(24)6-13(25)8-14/h2-8,10H,1H3,(H5,27,28,29,30,31)
InChIKeyNKELUXXHMYIPFU-UHFFFAOYSA-N
MW467.87 g/mol
LogP3.92
Rot. Bonds4

About 2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 137463969) has the molecular formula C22H16ClF2N7O and a molecular weight of 467.87 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID137463969
Molecular FormulaC22H16ClF2N7O
Molecular Weight467.87 g/mol
Exact Mass467.11
IUPAC Name2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H16ClF2N7O/c1-10(29-20-15(9-26)19(27)30-22(28)31-20)17-5-11-3-2-4-16(23)18(11)21(33)32(17)14-7-12(24)6-13(25)8-14/h2-8,10H,1H3,(H5,27,28,29,30,31)
InChIKeyNKELUXXHMYIPFU-UHFFFAOYSA-N
XLogP3.92
TPSA135.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.87
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 146625888
2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile
CID 90250815
2,4-diamino-6-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234660
2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234971
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
2,4-diamino-6-[[1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90236010
4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118677920
2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile
CID 90235118
3-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-3-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 118677550
2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047137
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235357

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 137463969) is 2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)nc(N)c1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is NKELUXXHMYIPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N7O/c1-10(29-20-15(9-26)19(27)30-22(28)31-20)17-5-11-3-2-4-16(23)18(11)21(33)32(17)14-7-12(24)6-13(25)8-14/h2-8,10H,1H3,(H5,27,28,29,30,31).
What are the key properties of 2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 467.87 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 137463969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).